First Principles Investigations on the Electronic and Magnetic Properties of La4Ba2Cu2O10

Abstract

<p>Electronic and magnetic properties of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> had been studied by first-principles density functional theory (DFT). Based on the DFT calculation La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub> is found to have a ferromagnetic (FM) ground state. The material undergo charge-transfer type insulator to Mott-Hubbard type insulator transition which happens due to strong correlation in La-4f and Cu-3d states. Our results show that the 3d electrons of Cu hybridize strongly with O-2p states near the Fermi level giving rise to the insulating state of La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>. Our study suggests that the enhanced magnetic moment is a result of itinerant exchange rather than the exchange interaction involving individual ions of Cu atoms. The total magnetic moment calculated in the present studies is 2 μ<sub>B</sub> per unit cell for La<sub>4</sub>Ba<sub>2</sub>Cu<sub>2</sub>O<sub>10</sub>.</p><p>Journal of Nepal Physical Society Vol.3(1) 2015: 89-96</p>